methyl 6-benzyl-1-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate

C20H17N5O3 — CID 980029

IUPACmethyl 6-benzyl-1-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(C)cc2)c2nnc(Cc3ccccc3)c(=O)n12
InChIInChI=1S/C20H17N5O3/c1-13-8-10-15(11-9-13)25-20-22-21-16(12-14-6-4-3-5-7-14)18(26)24(20)17(23-25)19(27)28-2/h3-11H,12H2,1-2H3
InChIKeyLREXADDUHWBUKF-UHFFFAOYSA-N
MW375.39 g/mol
LogP1.96
Rot. Bonds4

About methyl 6-benzyl-1-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate

methyl 6-benzyl-1-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate (PubChem CID 980029) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is methyl 6-benzyl-1-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzyl-1-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
PubChem CID980029
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Namemethyl 6-benzyl-1-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(C)cc2)c2nnc(Cc3ccccc3)c(=O)n12
InChIInChI=1S/C20H17N5O3/c1-13-8-10-15(11-9-13)25-20-22-21-16(12-14-6-4-3-5-7-14)18(26)24(20)17(23-25)19(27)28-2/h3-11H,12H2,1-2H3
InChIKeyLREXADDUHWBUKF-UHFFFAOYSA-N
XLogP1.96
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 6-benzyl-1-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-benzyl-1-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of methyl 6-benzyl-1-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate (CID 980029) is methyl 6-benzyl-1-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for methyl 6-benzyl-1-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for methyl 6-benzyl-1-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate is COC(=O)c1nn(-c2ccc(C)cc2)c2nnc(Cc3ccccc3)c(=O)n12.
What is the InChIKey of methyl 6-benzyl-1-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
The InChIKey is LREXADDUHWBUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-13-8-10-15(11-9-13)25-20-22-21-16(12-14-6-4-3-5-7-14)18(26)24(20)17(23-25)19(27)28-2/h3-11H,12H2,1-2H3.
What are the key properties of methyl 6-benzyl-1-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate?
methyl 6-benzyl-1-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate has a molecular weight of 375.39 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzyl-1-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 980029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).